4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-2-fluoro-5-methoxy-N-(4-methylpentyl)benzamide

C27H35F3N6O3 — CID 170400898

About 4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-2-fluoro-5-methoxy-N-(4-methylpentyl)benzamide

4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-2-fluoro-5-methoxy-N-(4-methylpentyl)benzamide (PubChem CID 170400898) has the molecular formula C27H35F3N6O3 and a molecular weight of 548.61 g/mol. Its IUPAC name is 4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-2-fluoro-5-methoxy-N-(4-methylpentyl)benzamide.

Molecular Properties

• Compound Name: 4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-2-fluoro-5-methoxy-N-(4-methylpentyl)benzamide
• PubChem CID: 170400898
• Molecular Formula: C27H35F3N6O3
• Molecular Weight: 548.61 g/mol
• Exact Mass: 548.27
• IUPAC Name: 4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-2-fluoro-5-methoxy-N-(4-methylpentyl)benzamide
• SMILES: COc1cc(C(=O)NCCCC(C)C)c(F)cc1Nc1ncc2c(n1)N(C1CCCC1)CC(F)(F)C(=O)N2C
• InChI: InChI=1S/C27H35F3N6O3/c1-16(2)8-7-11-31-24(37)18-12-22(39-4)20(13-19(18)28)33-26-32-14-21-23(34-26)36(17-9-5-6-10-17)15-27(29,30)25(38)35(21)3/h12-14,16-17H,5-11,15H2,1-4H3,(H,31,37)(H,32,33,34)
• InChIKey: PDJFPUYNXXWSPM-UHFFFAOYSA-N
• XLogP: 4.89
• TPSA: 99.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.61
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-2-fluoro-5-methoxy-N-(4-methylpentyl)benzamide?

The IUPAC name of 4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-2-fluoro-5-methoxy-N-(4-methylpentyl)benzamide (CID 170400898) is 4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-2-fluoro-5-methoxy-N-(4-methylpentyl)benzamide.

What is the SMILES notation for 4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-2-fluoro-5-methoxy-N-(4-methylpentyl)benzamide?

The canonical SMILES for 4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-2-fluoro-5-methoxy-N-(4-methylpentyl)benzamide is COc1cc(C(=O)NCCCC(C)C)c(F)cc1Nc1ncc2c(n1)N(C1CCCC1)CC(F)(F)C(=O)N2C.

What is the InChIKey of 4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-2-fluoro-5-methoxy-N-(4-methylpentyl)benzamide?

The InChIKey is PDJFPUYNXXWSPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35F3N6O3/c1-16(2)8-7-11-31-24(37)18-12-22(39-4)20(13-19(18)28)33-26-32-14-21-23(34-26)36(17-9-5-6-10-17)15-27(29,30)25(38)35(21)3/h12-14,16-17H,5-11,15H2,1-4H3,(H,31,37)(H,32,33,34).

What are the key properties of 4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-2-fluoro-5-methoxy-N-(4-methylpentyl)benzamide?

4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-2-fluoro-5-methoxy-N-(4-methylpentyl)benzamide has a molecular weight of 548.61 g/mol, XLogP of 4.89, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-2-fluoro-5-methoxy-N-(4-methylpentyl)benzamide is sourced from PubChem (CID 170400898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).